N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide

C25H41ClFN5O4 — CID 155633893

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CC(N4CCNC4)CCN3)(CC1)CC2O
InChIInChI=1S/C25H41ClFN5O4/c26-18-2-1-17(12-19(18)27)36-14-22(34)30-25-6-4-24(5-7-25,13-21(25)33)31-23(35)20-11-16(3-8-29-20)32-10-9-28-15-32/h16-21,28-29,33H,1-15H2,(H,30,34)(H,31,35)
InChIKeyYOZYNWHOUSYEJY-UHFFFAOYSA-N
MW530.09 g/mol
LogP0.53
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide (PubChem CID 155633893) has the molecular formula C25H41ClFN5O4 and a molecular weight of 530.09 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide
PubChem CID155633893
Molecular FormulaC25H41ClFN5O4
Molecular Weight530.09 g/mol
Exact Mass529.28
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CC(N4CCNC4)CCN3)(CC1)CC2O
InChIInChI=1S/C25H41ClFN5O4/c26-18-2-1-17(12-19(18)27)36-14-22(34)30-25-6-4-24(5-7-25,13-21(25)33)31-23(35)20-11-16(3-8-29-20)32-10-9-28-15-32/h16-21,28-29,33H,1-15H2,(H,30,34)(H,31,35)
InChIKeyYOZYNWHOUSYEJY-UHFFFAOYSA-N
XLogP0.53
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide with MolForge

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Related Compounds

CID 141666005
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CID 141666008
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CID 141666020
CID 141666020
CID 141666136
CID 141666136
CID 141666172
CID 141666172
CID 146688546
CID 146688546
CID 146728566
CID 146728566
CID 146760152
CID 146760152
CID 146806166
CID 146806166
CID 146895649
CID 146895649
CID 146957553
CID 146957553
CID 147007082
CID 147007082

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide (CID 155633893) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CC(N4CCNC4)CCN3)(CC1)CC2O.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide?
The InChIKey is YOZYNWHOUSYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClFN5O4/c26-18-2-1-17(12-19(18)27)36-14-22(34)30-25-6-4-24(5-7-25,13-21(25)33)31-23(35)20-11-16(3-8-29-20)32-10-9-28-15-32/h16-21,28-29,33H,1-15H2,(H,30,34)(H,31,35).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide has a molecular weight of 530.09 g/mol, XLogP of 0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide is sourced from PubChem (CID 155633893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).